MMsINC Database Search


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MMsINC code: MMs00519128

Type: Neutral
Formula: C₁₅H₁₈N₈

SMILES:

n1c(nc(nc1N(C)C)-n1nnc(c1)-c1ccccc1)N(C)C

InChI:

InChI=1/C15H18N8/c1-21(2)13-16-14(22(3)4)18-15(17-13)23-10-12(19-20-23)11-8-6-5-7-9-11/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1349 kcal/mol

Physical Properties
Molecular Weight: 310.365 g/mol	logS: -4.17959	SlogP: 1.2513	Reactive groups: 0

Topological Properties
Globularity: 0.00886543	Sterimol/B1: 2.03107	Sterimol/B2: 2.37598	Sterimol/B3: 2.51302
Sterimol/B4: 9.27809	Sterimol/L: 16.911

Surface and Volume Properties
Accessible surface: 578.339	Positive charged surface: 425.278	Negative charged surface: 153.061	Volume: 303
Hydrophobic surface: 479.278	Hydrophilic surface: 99.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.